Compound Detail
CHEMBL4783608
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CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(OC)c4ccccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4783608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUUKZDQTMKCHAP-YAKKXZESSA-N |
1
Targets
7
Activities
2
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
821.9
MW (Da)
4.91
ALogP
10
HBA
3
HBD
182.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.3
IC50 1 meas. best 8.92
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15452.1 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.73 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2950.0 | nM | Rattus norvegicus |
| F | 61.0 | % | Rattus norvegicus |
| T1/2 | 0.6283 | hr | Homo sapiens |
| T1/2 | 4.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 0.5 | nM | 9.3 | Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... | 33226226 |
| Unchecked | EC50 | = | 1.0 | nM | 9.0 | Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... | 33226226 |
| Unchecked | IC50 | = | 1.2 | nM | 8.92 | Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... | 33226226 |
| Unchecked | EC50 | = | 1.5 | nM | 8.82 | Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... | 33226226 |
| Unchecked | EC50 | = | 8.0 | nM | 8.1 | Inhibition of recombinant full length NS3/4A protease in Hepatitis C virus subty... | 33226226 |
| Unchecked | EC50 | = | 8.3 | nM | 8.08 | Inhibition of recombinant full length NS3/4A R155K mutant protease in Hepatitis ... | 33226226 |
| Unchecked | EC50 | = | 17.0 | nM | 7.77 | Inhibition of recombinant full length NS3/4A D168V mutant protease in Hepatitis ... | 33226226 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33226226 | 10.1021/acs.jmedchem.0c01296 | ADMET | 9 |
| 33226226 | 10.1021/acs.jmedchem.0c01296 | Unchecked | 7 |
Data from ChEMBL 36 via Core Engine